HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P212121 (19) | 6.425 | 7.445 | 23.156 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.567 | 7.210 | 22.875 | 90.00 | 90.00 | 90.00 | -800.253 eV | 1.10% | Download CIF |
| MACE-OFF | P212121 (19) | 6.353 | 7.402 | 22.319 | 90.00 | 90.00 | 90.00 | -113446.078 kJ/mol | 0.89% | Download CIF |
| UMA Best | P212121 (19) | 6.426 | 7.440 | 23.161 | 90.00 | 90.00 | 90.00 | -798.770 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.650 | 7.147 | 21.940 | 90.00 | 90.00 | 90.00 | -800.318 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.453 | 7.375 | 21.838 | 90.00 | 90.00 | 90.00 | -113446.109 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.485 | 7.416 | 22.936 | 90.00 | 90.00 | 90.00 | -798.731 eV | 0.38% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.